Gas-phase reactivity of metavanadate [VO3] towards methanol and ethanol: Experiment and theory

Abstract

The gas-phase reactivity of the metavanadate anion [VO3] - towards methanol and ethanol was examined by a combination of ion-molecule reaction and isotope labelling experiments in a quadrupole ion-trap mass spectrometer. The experimental data were interpreted with the aid of density functional theory calculations. [VO3]- dehydrated methanol to eliminate water and form [VO2(η2-OCH 2)-, which features an [η2-C,O-OCH 2]2- ligand formed by formal removal of two protons from methanol and which is isoelectronic with peroxide. [VO3]- reacted with ethanol in an analogous manner to form [VO2(η 2-OCHCH3)]-, as well as by loss of ethene to form [VO2(OH)2]-. The calculations predicted that important int..